Integrated Scientific Computing and Information Technologies

Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from many other authors. It comprises efficient and well parallelized programs for standard computational chemistry applications, such as DFT with a large choice of functionals, as well as state-of-the art high-level coupled-cluster and multi-reference wave function methods.

The emphasis of MOLPRO is on highly accurate computations, with extensive treatment of the electron correlation problem through the CASPT2-F12, MRCI-F12, CCSD(T)-F12 and associated methods. These efficient explicitly correlated methods make it possible to obtain results with near complete basis set (CBS) limit accuracy using triple-zeta basis sets. Well parallelised and explicitly correlated local coupled-cluster methods [PNO-LCCSD(T)-F12] allow to easily compute highly accurate energies for molecules with 100-200 atoms.
Efficient DFT and TD-DFT methods with a very large number of density functionals are also available. Analytical gradient techniques and many molecular properties are implemented for a wide range of closed- and open-shell methods, both for ground and electronically excited states. Relativistic effects can be accounted for by using Douglas-Kroll-Hess and Breit-Pauli approaches or effective core potentials.
The reviews in doi:10.1002/wcms.82 and doi:10.1063/5.0005081 summarise with examples the capabilities of the package, and full details can be found in the users' manual.

Molpro runs on all modern computing platforms, and is supported by graphical front-ends iMolpro and gmolpro. It is very easy to use for standard applications, but also includes many advanced options for expert applications. Molpro can also be used as a platform for development.

News

The graphical user input program, iMolpro, has now been ported to Windows, and provides a complete platform for using Molpro on Windows, including the running of jobs both locally and on remote servers. iMolpro is open source and freely available, but requires Molpro to be installed locally. For further details, see here; iMolpro can be downloaded from here.

Version 2.4.0 of the graphical user interface gmolpro is available since March 2024.

Molpro version 2024.1 has been released in February 2024. It contains new features and improvements, and the changes are summarised here. Any feedback regarding improvements of this version will be appreciated.

gmolpro is based on PQSMol.
With gmolpro, molecules can be built, and optionally be optimised based on force-fields.
Basic Molpro inputs can be very quickly generated. Sensible basis sets and input parameters are suggested.
Outputs from Molpro calculations set up with gmolpro, as well as output files from general input files can be visualised.
Output files (xml files) with several optimisations, frequency calculations, or even different molecules within one xml file can be handled. Start from the brown window, open the orbital window, and then select and load an orbital set. A corresponding optimisation or vibrational modes may now be displayed.
Orbitals with all angular momenta implemented in Molpro (s, p, d, f, g, h, i) may be quickly visualised.

gmolpro has been found very useful for teaching. It was much appreciated in computational chemistry classes at Stuttgart University. A separate licence is required.

Molpro 2015 and older versions are no longer supported.

Since the release of version 2018, Molpro is licensed for a fixed time period. During the license period, updates to the latest released version are provided when they are ready. Discounts are available for extending licences.